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DIP_simu_04.ppt p. 13 Integrated Process Design (Simulation) Results may be displayed in /Properties /Estimation /Results, or in /Properties /Parameters /Pure components /Properties /Estimation /Results: 123TCB/Properties /Parameters /Pure component /PCES-1 NOTE: After estimation parameters are saved in the databank of the project file. The estimation form may be then disabled. The ‘Reinitialize’ command will no delete these values saved in the databank.

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DIP_simu_04.ppt p. 14 Integrated Process Design (Simulation) Verification Can we trust these estimates? The suitability of the methods used by Aspen Plus must be verified. Estimation methods are used for a databank component with similar molecular structure: 124TCB. Two parameters are used to show the procedure: Critical temperature (TC). Standard enthalpy of formation for ideal gas (DHFORM). Estimate TC y DHFORM by all available methods for 124TCB. Compare with values in Aspen databank.  DIP_MCB_b.apw /Properties /Estimation /Compare: Setup /Properties /Estimation /Input: Setup /Properties /Estimation /Input: Pure Component: TC /Properties /Estimation /Input: Pure Component: DHFORM

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DIP_simu_04.ppt p. 15 Integrated Process Design (Simulation) Many errors are reported: TC may not be estimated by MANI method becuse of missing parameters: Remove. Molecular structure is required: Supply. Run  DIP_MCB_c.apw /Properties /Estimation /Results: Pure Component: 124TCB/Properties /Estimation /Compare Results: Pure Comp: 124TCB While TC is correctly predicted by any method, DHFORM is always wrong, especially when the default method is used. To continue the simulation disable the estimate input form and change the Run Type to Flowsheet mode.

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DIP_simu_04.ppt p. 16 Integrated Process Design (Simulation) Reactor design Choice of the reactor: Considering reactions (mixed in series for MCB and in parallel for CL2) the choice of reactor may be elucidated: A gas-liquid stirred tank reactor will be used for the reaction. Therefore several CSTR in series will be used, where BEN will flow in series, while CL2 will be fed in parallel to all reactors. A low proportion of CL2 will also lead to higher selectivity. Furthermore, CL2 should react completely to avoid its mixture with hydrogen chloride at the outlet gas stream. BEN MCB ODCBPDCB 123TCB124TCB 1 (82) 2 (4.16) 3 (3.89) 4 (1.0) 5 (0.275) 6 (0.32)

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DIP_simu_04.ppt p. 18 Integrated Process Design (Simulation) Kinetics All reactions show first-order kinetics with respect to the aromatic reactive and zero- order with respect to CL2 (liquid phase is saturated of CL2). Parameters are available in literature for the two main reactions (1 and 2). For the other polychlorination reactions the same E a that in reaction 2 will be assumed. The exponential factor will be calculated from K conversion factors reported in Kirk-Othmer encyclopaedia. BEN MCB ODCBPDCB 123TCB124TCB 1 (82) 2 (4.16) 3 (3.89) 4 (1.0) 5 (0.275) 6 (0.32)